3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione

C24H22F3N7O3 — CID 22266769

IUPAC3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CC)c1=O
InChIInChI=1S/C24H22F3N7O3/c1-3-9-34-22(35)19-21(33(4-2)23(34)36)30-20(29-19)15-11-28-32(12-15)13-17-10-18(37-31-17)14-5-7-16(8-6-14)24(25,26)27/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,29,30)
InChIKeyVZYBYMUZWCFKQU-UHFFFAOYSA-N
MW513.48 g/mol
LogP3.90
Rot. Bonds7

About 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione

3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 22266769) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID22266769
Molecular FormulaC24H22F3N7O3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC Name3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CC)c1=O
InChIInChI=1S/C24H22F3N7O3/c1-3-9-34-22(35)19-21(33(4-2)23(34)36)30-20(29-19)15-11-28-32(12-15)13-17-10-18(37-31-17)14-5-7-16(8-6-14)24(25,26)27/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,29,30)
InChIKeyVZYBYMUZWCFKQU-UHFFFAOYSA-N
XLogP3.90
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 22266769) is 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CC)c1=O.
What is the InChIKey of 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is VZYBYMUZWCFKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-3-9-34-22(35)19-21(33(4-2)23(34)36)30-20(29-19)15-11-28-32(12-15)13-17-10-18(37-31-17)14-5-7-16(8-6-14)24(25,26)27/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,29,30).
What are the key properties of 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 513.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 22266769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).